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Compound Detail

CHEMBL1486934

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CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1486934
Phase Preclinical
Structure Type MOL
InChI Key XTHHGLXRVBPKSH-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
0.85
ALogP
7
HBA
0
HBD
87.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4O3S
MW 282.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.29

Activity Summary

EC50 6 meas. best 5.6
IC50 3 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.02 5.685 951.0 2
Unchecked
CHEMBL612545
 EC50 5.6 5.2617 2486.0 6
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 4.7 4.7 20060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 4 IC50 = 951.0 nM 6.02 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Unchecked EC50 = 2486.0 nM 5.6 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Sphingosine 1-phosphate receptor 4 IC50 = 4510.0 nM 5.35 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -
Unchecked EC50 = 5097.0 nM 5.29 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 6250.0 nM 5.2 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 6662.0 nM 5.18 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 6570.0 nM 5.18 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 7574.0 nM 5.12 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Sphingosine 1-phosphate receptor 1 IC50 = 20060.0 nM 4.7 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -

Data from ChEMBL 36 via Core Engine